198 |
|
} |
199 |
|
|
200 |
|
|
201 |
< |
if (entry_plug->useThermInt) { |
201 |
> |
if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) { |
202 |
|
|
203 |
|
factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK); |
204 |
|
for (i=0; i < entry_plug->integrableObjects.size(); i++) { |
215 |
|
entry_plug->vHarm = entry_plug->restraint->getVharm(); |
216 |
|
} |
217 |
|
|
218 |
+ |
if (entry_plug->useLiquidThermInt) { |
219 |
+ |
|
220 |
+ |
factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK); |
221 |
+ |
for (i=0; i < entry_plug->integrableObjects.size(); i++) { |
222 |
+ |
for (j=0; j< 3; j++) |
223 |
+ |
frc[3*i + j] *= factor; |
224 |
+ |
if (entry_plug->integrableObjects[i]->isDirectional()) { |
225 |
+ |
for (j=0; j< 3; j++) |
226 |
+ |
trq[3*i + j] *= factor; |
227 |
+ |
} |
228 |
+ |
} |
229 |
+ |
entry_plug->vRaw = entry_plug->lrPot; |
230 |
+ |
entry_plug->lrPot *= factor; |
231 |
+ |
entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(entry_plug->integrableObjects); |
232 |
+ |
entry_plug->vHarm = entry_plug->restraint->getVharm(); |
233 |
+ |
} |
234 |
+ |
|
235 |
|
#ifdef IS_MPI |
236 |
|
sprintf( checkPointMsg, |
237 |
|
"returned from the force calculation.\n" ); |